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Showing structure for BMDB0096247 (Cortisol 21-sulfate)
102172 -OEChem-10111922243D 60 63 0 1 0 0 0 0 0999 V2000 5.9242 1.8901 -0.2064 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -1.1356 -1.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 1.3533 1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -2.0651 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 0.3993 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 1.6473 -1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 1.5792 -0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 2.5765 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 2.4976 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -0.8439 0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2475 -1.6996 -0.2778 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6063 -1.3143 0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9082 0.1791 -0.0237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1003 -1.5363 -0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6438 0.6200 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 0.6487 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7270 1.1286 0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2551 -3.1310 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -3.0431 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -2.2263 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -0.9683 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 -0.3708 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -1.8207 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 2.0395 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 0.7625 1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.1963 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 2.4342 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 -0.0422 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 1.3730 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 0.2645 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -1.5378 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -1.4429 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.2083 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.7266 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 1.2818 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.1066 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -3.8263 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -3.4931 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -3.5745 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 -3.5510 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -3.2658 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -2.2010 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -0.2275 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -0.8202 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 -1.9525 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -1.9879 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -2.4818 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 2.0342 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 2.8214 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -0.1025 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 1.6600 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 0.8329 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.6981 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 3.3741 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 2.5814 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.9924 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -0.7935 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.7470 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 0.7570 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9085 0.8808 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 53 1 0 0 0 0 3 17 1 0 0 0 0 3 56 1 0 0 0 0 4 26 2 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 60 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102172 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 4 14 11 3 7 15 8 5 2 10 9 13 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.67 14 0.34 16 0.14 17 0.28 2 -0.68 22 -0.28 23 0.14 26 0.45 27 0.06 28 -0.14 29 0.49 3 -0.68 30 0.34 4 -0.57 5 -0.46 53 0.4 56 0.4 57 0.15 6 -0.57 60 0.5 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 10 11 14 18 19 rings 6 10 11 12 13 15 17 rings 6 12 13 16 20 22 23 rings 6 16 22 24 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 00018F1C00000001 > <PUBCHEM_MMFF94_ENERGY> 88.0642 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.201 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186524314969380977 10366900 7 17131828755445885363 10675989 125 17903635181933456577 10835480 77 18335699417097040317 10906281 52 17845664647055829171 11135609 187 18341328899804987569 11578080 2 17604972754767175221 11961588 58 18335413548421234451 12236239 1 18040713653877666643 12293681 160 18060422425696259354 12422481 6 17458341953244379116 12788726 201 17775011154730401624 13150687 139 18271814510363394006 13631057 29 18200875205492438551 13690498 29 17630601443546649591 13911987 19 17846781814729845015 14117953 113 18408044005477334524 14251764 30 11239998949216040204 14528608 73 18342458127662209212 14739800 52 18261661615222613856 14767858 380 18130780166368371973 14787075 74 18130787866954459811 14790565 3 18338802316130111140 14931854 50 18060426815664966776 15196674 1 18410856538228711363 15289351 153 17918554632095680352 15961568 22 18187082840991248636 17492 54 18202284706083720560 17980427 23 17603589676740384350 18608769 82 18409731781954223147 200 152 17416954055564161023 20511986 3 18187635899718824151 20715895 44 18408885140066430012 21033648 144 18114173125741818599 21033648 29 16009022831627149943 21304253 335 18187369843743083534 23522609 53 17631746950437932945 23559900 14 18128538154864736518 2838139 119 18340484582101046020 34797466 226 17989212520863789357 34934 24 18408881815661691287 350125 39 18341335586884002883 4073 2 18040721380634608794 4340502 62 16950855687339449203 465052 167 8358257064327102186 5104073 3 18259990340221014155 59755656 215 18341608239386639704 67856867 119 18337106757510312754 7970288 3 9655278333619331925 9981440 41 18334864964944170802 > <PUBCHEM_SHAPE_MULTIPOLES> 574.28 15.36 3.27 1.24 8.33 0.62 -0.32 -13.78 3.85 1.82 0.38 -0.21 -0.29 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1216.893 > <PUBCHEM_SHAPE_VOLUME> 323.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096247 (Cortisol 21-sulfate)
